2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

C35H37N3O3 — CID 146670374

IUPAC2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESCOCCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C35H37N3O3/c1-40-19-18-38-34(39)24-10-2-3-13-27(24)35(38)28-20-22-8-4-14-36-16-6-11-25(30(22)36)32(28)41-33-26-12-7-17-37-15-5-9-23(31(26)37)21-29(33)35/h2-3,10,13,20-21H,4-9,11-12,14-19H2,1H3
InChIKeyROEWRCQXXLFLJH-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.58
Rot. Bonds3

About 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one

2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (PubChem CID 146670374) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.

Molecular Properties

Compound Name2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
PubChem CID146670374
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Name2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
SMILESCOCCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3
InChIInChI=1S/C35H37N3O3/c1-40-19-18-38-34(39)24-10-2-3-13-27(24)35(38)28-20-22-8-4-14-36-16-6-11-25(30(22)36)32(28)41-33-26-12-7-17-37-15-5-9-23(31(26)37)21-29(33)35/h2-3,10,13,20-21H,4-9,11-12,14-19H2,1H3
InChIKeyROEWRCQXXLFLJH-UHFFFAOYSA-N
XLogP5.58
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The IUPAC name of 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one (CID 146670374) is 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one.
What is the SMILES notation for 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The canonical SMILES for 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is COCCN1C(=O)c2ccccc2C12c1cc3c4c(c1Oc1c2cc2c5c1CCCN5CCC2)CCCN4CCC3.
What is the InChIKey of 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
The InChIKey is ROEWRCQXXLFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-40-19-18-38-34(39)24-10-2-3-13-27(24)35(38)28-20-22-8-4-14-36-16-6-11-25(30(22)36)32(28)41-33-26-12-7-17-37-15-5-9-23(31(26)37)21-29(33)35/h2-3,10,13,20-21H,4-9,11-12,14-19H2,1H3.
What are the key properties of 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one?
2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one has a molecular weight of 547.70 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-methoxyethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one is sourced from PubChem (CID 146670374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).